N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-3-(morpholine-4-carbonyl)pyridine-2-sulfonamide

ID: ALA2288499

Chembl Id: CHEMBL2288499

PubChem CID: 76331119

Max Phase: Preclinical

Molecular Formula: C17H20N6O7S

Molecular Weight: 452.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N2CCOCC2)n1

Standard InChI:  InChI=1S/C17H20N6O7S/c1-28-12-10-13(29-2)20-16(19-12)21-17(25)22-31(26,27)14-11(4-3-5-18-14)15(24)23-6-8-30-9-7-23/h3-5,10H,6-9H2,1-2H3,(H2,19,20,21,22,25)

Standard InChI Key:  ZKCONIDRUCKWOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288499

   1-(4,6-Dimethoxypyrimidin-2-yl)-3-[3-(morpholine-4-carbonyl)pyridin-2-yl]sulfonylurea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 452.45

Molecular Weight (Monoisotopic): 452.1114

AlogP: -0.13

#Rotatable Bonds: 6

Polar Surface Area: 161.94

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.98

CX Basic pKa: 2.68

CX LogP: 0.56

CX LogD: -0.37

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.63

References

1. MURAI S, HAGA T, SAKASHITA N, NAKAMURA Y, HONDA C, HONZAWA S, KIMURA F, TSUJII Y, NISHIYAMA R.  (1995)  Synthesis and Herbicidal Activity of Sulfonylureas; SL-950 and Its Related Compounds,  20  (4): [10.1584/jpestics.20.453]

Source

Source(1):

• Scientific Literature